2-(3-hydroxypiperidin-1-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

• ChemBase编号: 698473
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: n1c(c(sc1)CCCNC(=O)CN1CC(O)CCC1)C
• Canonical SMILES: OC1CCCN(C1)CC(=O)NCCCc1scnc1C
• InChI: InChI=1S/C14H23N3O2S/c1-11-13(20-10-16-11)5-2-6-15-14(19)9-17-7-3-4-12(18)8-17/h10,12,18H,2-9H2,1H3,(H,15,19)
• InChIKey: LYDVYXMHHHANPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• 别名: 2-(3-hydroxypiperidin-1-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.74165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6188762
• LogD (pH = 7.4): -0.042224865
• Log P: 0.24065411
• 摩尔折射率: 80.0017 cm^3
• 极化性: 30.933525 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.99
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6